Molecule ID: mol14409

SMILES: O=C1C[C@@H]2OCC=C3C(S(=O)(=O)O)N4CC[C@@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46

InChI: InChI=1S/C21H22N2O5S/c24-17-10-15-18-12-9-16-21(13-3-1-2-4-14(13)23(17)19(18)21)6-7-22(16)20(29(25,26)27)11(12)5-8-28-15/h1-5,12,15-16,18-20H,6-10H2,(H,25,26,27)/t12-,15-,16-,18-,19-,20?,21-/m0/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
3.20 Datawarrior 1 » 0
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Charge States and Microspecies Visualization